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	hartrees
Energy at 0K	-1034.461006
Energy at 298.15K	-1034.462474
HF Energy	-1033.748641
Nuclear repulsion energy	242.771414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3578	3306	70.48
2	A'	3261	3013	1.89
3	A'	2339	2161	9.77
4	A'	1360	1256	27.97
5	A'	1055	974	41.35
6	A'	780	721	48.28
7	A'	761	703	9.80
8	A'	496	458	4.29
9	A'	293	271	0.31
10	A'	227	209	3.03
11	A"	1306	1207	22.48
12	A"	855	790	148.12
13	A"	784	724	26.31
14	A"	507	469	1.87
15	A"	162	150	1.21

Atom	x (Å)	y (Å)	z (Å)
C1	-1.642	1.973	0.000
C2	-0.739	1.203	0.000
C3	0.385	0.288	0.000
Cl4	0.385	-0.714	1.454
Cl5	0.385	-0.714	-1.454
H6	-2.450	2.653	0.000
H7	1.315	0.832	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1866	2.6357	3.6664	3.6664	1.0563	3.1693
C2	1.1866		1.4492	2.6556	2.6556	2.2429	2.0871
C3	2.6357	1.4492		1.7660	1.7660	3.6919	1.0768
Cl4	3.6664	2.6556	1.7660		2.9078	4.6357	2.3168
Cl5	3.6664	2.6556	1.7660	2.9078		4.6357	2.3168
H6	1.0563	2.2429	3.6919	4.6357	4.6357		4.1823
H7	3.1693	2.0871	1.0768	2.3168	2.3168	4.1823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.669	C2	C1	H6	179.615
C2	C3	Cl4	110.990	C2	C3	Cl5	110.990
C2	C3	H7	110.566	Cl4	C3	Cl5	110.832
Cl4	C3	H7	106.644	Cl5	C3	H7	106.644

All results from a given calculation for CHCl₂CCH (3,3-dichloropropyne)

using model chemistry: CID/6-311+G(3df,2p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CHCl2CCH (3,3-dichloropropyne)

using model chemistry: CID/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CHCl₂CCH (3,3-dichloropropyne)